epyrifenacil_CONF8_octanol

Title:	epyrifenacil_CONF8_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364241
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C21H16ClF4N3O6
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

51
epyrifenacil_CONF8_octanol
Cl	4.992228	-2.184268	-0.715020
F	0.200053	-3.695652	-1.056360
F	-4.725823	0.831072	1.659364
F	-5.216143	0.451335	-0.390699
F	-5.609277	-1.050193	1.079752
O	3.787427	0.064400	0.592349
O	-0.781613	-2.268067	2.270471
O	-0.783091	-0.666318	-1.956718
O	2.219839	1.589174	-1.089033
O	-0.939551	2.989790	-1.935365
O	-0.305379	1.938958	-0.059311
N	-0.782443	-1.425960	0.179776
N	-2.701593	-1.288988	1.527106
N	2.380220	3.400644	0.313612
C	0.611593	-1.680285	0.066417
C	-3.342873	-0.659487	0.487580
C	-1.389318	-1.704305	1.390218
C	-1.394608	-0.843520	-0.924356
C	-2.764300	-0.458386	-0.705003
C	1.508586	-0.732775	0.524487
C	1.075306	-2.797324	-0.599745
C	-3.362652	-1.597009	2.798376
C	2.859034	-0.864043	0.257585
C	-4.738899	-0.111069	0.713746
C	2.423706	-2.981912	-0.823905
C	3.309904	-2.004529	-0.403033
C	3.420607	1.343774	0.906732
C	2.659439	2.150595	0.043454
C	3.879587	1.900434	2.078864
C	3.587486	3.232161	2.357928
C	1.268597	2.283950	-1.857582
C	2.834757	3.937958	1.443874
C	-0.071861	2.374058	-1.157006
C	-2.307537	3.147641	-1.508907
C	-3.208669	2.883497	-2.688085
H	-3.272883	0.032270	-1.519125
H	1.128466	0.128388	1.056578
H	-4.144808	-2.338844	2.661206
H	-2.627687	-2.008049	3.478379
H	-3.765828	-0.700401	3.258769
H	2.775987	-3.862314	-1.345019
H	4.467089	1.300952	2.762907
H	3.934665	3.699477	3.268344
H	1.608495	3.285361	-2.134139
H	1.152225	1.708766	-2.777613
H	2.581375	4.976990	1.616636
H	-2.420304	4.169826	-1.143435
H	-2.533264	2.469659	-0.686712
H	-3.015707	3.571037	-3.511933
H	-3.096305	1.862947	-3.055763
H	-4.246313	3.016762	-2.380623

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C26	1.720423
F2	C21	1.334750
F3	C24	1.334913
F4	C24	1.328103
F5	C24	1.331718
O6	C27	1.367549
O6	C23	1.354986
O7	C17	1.209123
O8	C18	1.212899
O9	C28	1.338271
O9	C31	1.406500
O10	C34	1.441586
O10	C33	1.318277
O11	C33	1.203652
N12	C17	1.382369
N12	C18	1.390356
N12	C15	1.421572
N13	C22	1.465607
N13	C17	1.383218
N13	C16	1.374091
N14	C32	1.331466
N14	C28	1.309034
C15	C20	1.382823
C15	C21	1.380789
C16	C19	1.340687
C16	C24	1.516839
C18	C19	1.439618
C19	H36	1.078051
C20	C23	1.382815
C20	H37	1.081302
C21	C25	1.379313
C22	H39	1.082373
C22	H40	1.085550
C22	H38	1.086694
C23	C26	1.392985
C25	H41	1.082021
C25	C26	1.384831
C27	C29	1.376382
C27	C28	1.405555
C29	C30	1.391652
C29	H42	1.082798
C30	H43	1.080636
C30	C32	1.378494
C31	H44	1.093087
C31	C33	1.515175
C31	H45	1.091254
C32	H46	1.083345
C34	H47	1.091397
C34	H48	1.089319
C34	C35	1.507406
C35	H50	1.090566
C35	H51	1.090412
C35	H49	1.090262

Solvation input


CPCM Dielectric	-0.03944521Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2285.31857644	Eh
Nuclear Repulsion	4287.93547390	Eh
Electronic Energy	-6573.25405034	Eh
One Electron Energy	-11675.93839660	Eh
Two Electron Energy	5102.68434626	Eh
Potential Energy	-4563.08754750	Eh
Kinetic Energy	2277.76897107	Eh
Virial Ratio	2.00331447
Dispersion correction	-0.033426817	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.04290	1.07550	-1.96740
y	25.64688	-24.13353	1.51336
z	-1.09139	1.91801	0.82662
μ [Debye]			6.64970

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2285.31857644	Eh
Final Single Point Energy	-2285.35200325
CPCM Dielectric	-0.03944521	Eh
Nuclear Repulsion	4287.9354739	Eh
Dispersion correction	-0.033426817	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License